1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

• ChemBase ID: 158117
• Molecular Formular: C9H4Cl6O2
• Molecular Mass: 356.84486
• Monoisotopic Mass: 353.83424545
• SMILES: C1C2C(C(=O)O1)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C1OCC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3H,1H2
• InChIKey: GIUKJJMBQBRFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-en-3-one
• IUPAC Traditional name: 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-en-3-one
• Synonyms: Endosulfan lactone; 硫丹内酯

Database IDs

• CAS Number: 3868-61-9
• MDL Number: MFCD00168050
• PubChem SID: 24862698; 24897401; 162252253
• PubChem CID: 145710

CALCULATED PROPERTIES

• Acid pKa: 17.211033
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2830617
• LogD (pH = 7.4): 3.2830617
• Log P: 3.2830617
• Molar Refractivity: 68.4984 cm^3
• Polarizability: 27.248816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: PC1355000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-51/53
• Safety Statements: 45-60
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C9H4Cl6O2

DETAILS

Sigma Aldrich - 36675

Legal Information
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